[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

C27H26O5 — CID 129259222

About [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (PubChem CID 129259222) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.

Molecular Properties

• Compound Name: [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
• PubChem CID: 129259222
• Molecular Formula: C27H26O5
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.18
• IUPAC Name: [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
• SMILES: C=C/C=C(\C=C/C)C(=O)Oc1ccc(Oc2ccc(OC(=O)C(/C=C\C)=C/C)cc2)cc1
• InChI: InChI=1S/C27H26O5/c1-5-9-20(8-4)26(28)31-24-16-12-22(13-17-24)30-23-14-18-25(19-15-23)32-27(29)21(10-6-2)11-7-3/h5-19H,2H2,1,3-4H3/b9-5-,11-7-,20-8+,21-10+
• InChIKey: DWXUFWAAZYCKOQ-DSCVUTKHSA-N
• XLogP: 6.50
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?

The IUPAC name of [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (CID 129259222) is [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.

What is the SMILES notation for [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?

The canonical SMILES for [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/C)C(=O)Oc1ccc(Oc2ccc(OC(=O)C(/C=C\C)=C/C)cc2)cc1.

What is the InChIKey of [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?

The InChIKey is DWXUFWAAZYCKOQ-DSCVUTKHSA-N. The full InChI is InChI=1S/C27H26O5/c1-5-9-20(8-4)26(28)31-24-16-12-22(13-17-24)30-23-14-18-25(19-15-23)32-27(29)21(10-6-2)11-7-3/h5-19H,2H2,1,3-4H3/b9-5-,11-7-,20-8+,21-10+.

What are the key properties of [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?

[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate has a molecular weight of 430.50 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 129259222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).